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R

Roberto Dovesi

accademia delle scienze di torino

74H指数
406论文数
2.3W被引数
收录论文 107
发表时间
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The Hartree–Fock Exchange for Crystalline Systems: The Implementation with an (All-Electron) Gaussian-Type Basis Set and Numerical Evidence with Reference to PerovskitesHartree-Fock交换应用于晶体系统：(全电子)高斯基组实现及针对钙钛矿的数值证据
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-29
err0
errOAAI
errRoberto Dovesi; Klaus Doll; Mauro Causà; Michel Rérat; Philippe D’Arco
err分享
err收藏
Structural; Electronic; and Magnetic Properties of KCrF3: A Quantum-Mechanical Investigation结构、电子和磁性性质研究：KCrF3的量子力学探究
errInorganic Chemistry
IF4.7
err2026-04-16
err0
PREAI
errKhaled E. El-Kelany; Alexander Platonenko; Michel Rérat; Mauro Causà; Anna Maria Ferrari; Roberto Dovesi
err分享
err收藏
Baddeleyite containing ordered srilankite (ZrTi2O6) from Eppawala, Sri Lanka斯里兰卡Eppawala产的含有序srilankite（ZrTi2O6）的baddeleyite
errLithos
IF2.5
err2025-08-31
err0
errOAAI
errLutz Nasdala; Gerald Giester; Chutimun Chanmuang N.; Christoph Hauzenberger; Fabien Pascale; Roberto Dovesi; G.W.A. Rohan Fernando; K.A. Geeth Sameera; Martin Ende; Gerlinde Habler
err分享
err收藏
The Structural, Electronic and Vibrational Properties of LaCrO3. A Quantum Mechanical Investigation by Using an All Electron Gaussian Type Basis Set and a Full Range Hybrid Functional
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2025-02-04
err0
PREAI
errEl-Kelany, Khaled E.; Platonenko, Alexander; Doll, Klaus; Dovesi, Roberto
err分享
err收藏
t2g d orbital ordering patterns in KBF3 (B = Sc, Ti, Fe, Co) perovskites
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2024-05-13
err1
PREAI
errPascale, Fabien; D'Arco, Philippe; Mustapha, Sami; Dovesi, Roberto
err分享
err收藏
The energies and charge and spin distributions in the low-lying levels of singlet and triplet N2V defects in diamond from direct variational calculations of the excited states
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-01-17
err2
PREAI
errMackrodt, William C.; Platonenko, Alexander; Pascale, Fabien; Dovesi, Roberto
err分享
err收藏
Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF3 as a model system
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2024-01-13
err4
PREAI
errPascale, F.; D'Arco, P.; Lebegue, S.; Dovesi, R.
err分享
err收藏
Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO3
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2023-12-14
err4
PREAI
errPascale, F.; Gueddida, S.; Doll, K.; Dovesi, R.
err分享
err收藏
The Electronic Structures and Energies of the Lowest Excited States of the Ns0, Ns+, Ns- and Ns-H Defects in Diamond
errMATERIALS
IF3.2
err2023-02-28
err1
errOAAI
errPlatonenko, Alexander; Mackrodt, William C.; Dovesi, Roberto
err分享
err收藏
The d Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF3 Perovskite as a Test Case
errMATERIALS
IF3.2
err2023-02-12
err7
errOAAI
errPascale, Fabien; Mustapha, Sami; D'Arco, Philippe; Dovesi, Roberto
err分享
err收藏
How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2022-10-20
err4
PREAI
errPascale, Fabien; Doll, Klaus; Gentile, Francesco Silvio; Dovesi, Roberto
err分享
err收藏
Self-trapped excitons in diamond: A Δ-SCF approach
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-08-24
err3
errOAAI
errMackrodt, William C.; Platonenko, Alexander; Dovesi, Roberto
err分享
err收藏
Characterization of the negatively charged NV defect through the spin density distribution and the hyperfine coupling constants
errJOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
IF4.9
err2022-03-01
err0
PREAI
errFerrari, Anna M.; El-Kelany, Khaled E.; Gentile, Francesco S.; D'Amore, Maddalena; Romeo, Eleonora; Dovesi, Roberto
err分享
err收藏
The calculated energies and charge and spin distributions of the excited GR1 state in diamond
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-01-31
err9
PREAI
errMackrodt, William C.; Gentile, Francesco S.; Dovesi, Roberto
err分享
err收藏
The NV0 defects in diamond: A quantum mechanical characterization through its vibrational and Electron Paramagnetic Resonance spectroscopies
errJOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
IF4.9
err2022-01-01
err4
PREAI
errFerrari, Anna Maria; D'Amore, Maddalena; El-Kelany, Khaled E.; Gentile, Francesco Silvio; Dovesi, Roberto
err分享
err收藏
Strategies for the optimization of the structure of crystalline compounds
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2021-11-10
err12
PREAI
errPascale, Fabien; D'Arco, Philippe; Gentile, Francesco; Dovesi, Roberto
err分享
err收藏
A promising carbon-based nanosheet as a suitable Na-anode material一种有前途的碳基纳米片作为合适的钠阳极材料
errMATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
IF4.6
err2021-06-01
err12
PREAI
errLopes Fabris, Guilherme da Silva; Albuquerque, Anderson dos Reis; Dovesi, Roberto; Sambrano, Julio Ricardo
err分享
err收藏
Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-05-04
err3
PREAI
errPlatonenko, Alexander; Colasuonno, Fabio; Gentile, Francesco Silvio; Pascale, Fabien; Dovesi, Roberto
err分享
err收藏
Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2021-03-01
err4
PREAI
errPlatonenko, Alexander; Gentile, Francesco Silvio; Pascale, Fabien; D'Arco, Philippe; Dovesi, Roberto
err分享
err收藏
First principles calculations of the vibrational properties of single and dimer F-type centers in corundum crystals
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-10-01
err6
PREAI
errPlatonenko, Alexander; Gryaznov, Denis; Popov, Anatoly I.; Dovesi, Roberto; Kotomin, Eugene A.
err分享
err收藏

研究方向

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